propyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate

C16H23N3S3 — CID 118725404

IUPACpropyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate
SMILESCCCSC(=S)N1CCN(C(=S)NCc2ccccc2)CC1
InChIInChI=1S/C16H23N3S3/c1-2-12-22-16(21)19-10-8-18(9-11-19)15(20)17-13-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3,(H,17,20)
InChIKeyNZDBKRIXZHVMAW-UHFFFAOYSA-N
MW353.58 g/mol
LogP3.11
Rot. Bonds4

About propyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate

propyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate (PubChem CID 118725404) has the molecular formula C16H23N3S3 and a molecular weight of 353.58 g/mol. Its IUPAC name is propyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate.

Molecular Properties

Compound Namepropyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate
PubChem CID118725404
Molecular FormulaC16H23N3S3
Molecular Weight353.58 g/mol
Exact Mass353.11
IUPAC Namepropyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate
SMILESCCCSC(=S)N1CCN(C(=S)NCc2ccccc2)CC1
InChIInChI=1S/C16H23N3S3/c1-2-12-22-16(21)19-10-8-18(9-11-19)15(20)17-13-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3,(H,17,20)
InChIKeyNZDBKRIXZHVMAW-UHFFFAOYSA-N
XLogP3.11
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.58
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate?
The IUPAC name of propyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate (CID 118725404) is propyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate.
What is the SMILES notation for propyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate?
The canonical SMILES for propyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate is CCCSC(=S)N1CCN(C(=S)NCc2ccccc2)CC1.
What is the InChIKey of propyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate?
The InChIKey is NZDBKRIXZHVMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S3/c1-2-12-22-16(21)19-10-8-18(9-11-19)15(20)17-13-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3,(H,17,20).
What are the key properties of propyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate?
propyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate has a molecular weight of 353.58 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate is sourced from PubChem (CID 118725404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).